(E)-3-(phenylamino)-1-(phenylimino)urea; 1,3-bis(phenylamino)urea

• ChemBase编号: 103644
• 分子式: C26H26N8O2
• 平均质量: 482.53704
• 单一同位素质量: 482.21787211
• SMILES: O=C(NNc1ccccc1)NNc1ccccc1.O=C(NNc1ccccc1)/N=N/c1ccccc1
• Canonical SMILES: O=C(/N=N/c1ccccc1)NNc1ccccc1.O=C(NNc1ccccc1)NNc1ccccc1
• InChI: InChI=1S/C13H14N4O.C13H12N4O/c2*18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18);1-10,14H,(H,16,18)
• InChIKey: WDJPBIRJSVMEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-3-(phenylamino)-1-(phenylimino)urea; 1,3-bis(phenylamino)urea; 1,3-bis(phenylamino)urea; 3-(phenylamino)-1-(phenylimino)urea
• IUPAC传统名: (E)-3-(phenylamino)-1-(phenylimino)urea; 1,5-diphenylcarbazide; 1,5-diphenylcarbazide; 3-(phenylamino)-1-(phenylimino)urea
• 别名: 二苯卡巴腙，与 1,5-二苯基卡巴肼配混; 二苯偶氮碳酰肼，与 1,5-二苯基卡巴肼配混; 二苯偶氮碳酰肼和二苯基碳酰二肼, ACS; Diphenylcarbazone, compound with 1,5-diphenylcarbazide; Phenylazoformic acid 2-phenylhydrazide, compound with 1,5-diphenylcarbazide; Diphenylcarbazone compound with 1,5-diphenylcarbohydrazide; Phenylazoformic acid 2-phenylhydrazide compound with 1,5-Diphenylcarbohydrazide, ACS; DIPHENYLCARBAZONE COMPOUND with S-DIPHENYL CARBAZIDE, ACS

登记号

• CAS号: 10329-15-4; 538-62-5
• EC号: 208-698-0
• MDL号: MFCD00013218
• Beilstein号: 6110063
• 默克索引号: 143322
• PubChem SID: 162102854
• PubChem CID: 221124

理论计算性质

• Acid pKa: 12.778579
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.8405724
• LogD (pH = 7.4): 2.8405707
• Log P: 2.8405724
• 摩尔折射率: 72.5038 cm^3
• 极化性: 26.379684 Å^3
• 极化表面积: 65.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Solid
• 熔点: 159-161 °C(lit.); 159-161°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: LQ9420000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 22-24/25; 26-36
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 级别: ACS; ACS reagent; REAGENT
• 燃烧残渣: ≤0.1%
• 线性分子式: C6H5N=NCONHNHC6H5·(C6H5NHNH)2CO

详细说明

MP Biomedicals - 02152520

ACS Reagent Grade